Molecule card · MolClass #23406

2212

2212: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 23406
InChIKey: FPHXKNOKCOMNSP-UHFFFAOYSA-N
Canonical SMILES: CC5(C)(CNc1c(cccc1S(=O)(=O)NC(Cc3nc2cncnc2s3)C(=O)N4CCC(CCF)CC4)C5)
Standard InChI: InChI=1S/C26H33FN6O3S2/c1-26(2)13-18-4-3-5-21(23(18)29-15-26)38(35,36)32-19(12-22-31-20-14-28-16-30-24(20)37-22)25(34)33-10-7-17(6-9-27)8-11-33/h3-5,14,16-17,19,29,32H,6-13,15H2,1-2H3
Stored Murcko scaffold: n1cnc2sc(nc2c1)CC([CH]N3CCCCC3)NSc4cccc5c4NCCC5

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 560.71 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.618; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2212